methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate

C27H36N2O12S — CID 102416474

IUPACmethyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O12S/c1-15(30)28-22-24(40-18(4)33)23(39-17(3)32)21(14-37-16(2)31)41-26(22)42-12-11-20(25(34)36-5)29-27(35)38-13-19-9-7-6-8-10-19/h6-10,20-24,26H,11-14H2,1-5H3,(H,28,30)(H,29,35)/t20-,21+,22+,23+,24+,26-/m0/s1
InChIKeyZLCRXTVNMJKLAC-UQJVNAJPSA-N
MW612.65 g/mol
LogP1.23
Rot. Bonds13

About methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 102416474) has the molecular formula C27H36N2O12S and a molecular weight of 612.65 g/mol. Its IUPAC name is methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID102416474
Molecular FormulaC27H36N2O12S
Molecular Weight612.65 g/mol
Exact Mass612.20
IUPAC Namemethyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O12S/c1-15(30)28-22-24(40-18(4)33)23(39-17(3)32)21(14-37-16(2)31)41-26(22)42-12-11-20(25(34)36-5)29-27(35)38-13-19-9-7-6-8-10-19/h6-10,20-24,26H,11-14H2,1-5H3,(H,28,30)(H,29,35)/t20-,21+,22+,23+,24+,26-/m0/s1
InChIKeyZLCRXTVNMJKLAC-UQJVNAJPSA-N
XLogP1.23
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate
CID 164745320
methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 102008751
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101094694
2-methoxyethyl (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 102092242
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-bis(phenylmethoxy)phosphorylsulfanyloxan-2-yl]methyl acetate
CID 102159262
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate
CID 129148687
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate (CID 102416474) is methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@H](CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZLCRXTVNMJKLAC-UQJVNAJPSA-N. The full InChI is InChI=1S/C27H36N2O12S/c1-15(30)28-22-24(40-18(4)33)23(39-17(3)32)21(14-37-16(2)31)41-26(22)42-12-11-20(25(34)36-5)29-27(35)38-13-19-9-7-6-8-10-19/h6-10,20-24,26H,11-14H2,1-5H3,(H,28,30)(H,29,35)/t20-,21+,22+,23+,24+,26-/m0/s1.
What are the key properties of methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 612.65 g/mol, XLogP of 1.23, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 102416474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).